cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C29H28F3N3O4 — CID 86268894

IUPACcis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1
InChIInChI=1S/C29H28F3N3O4/c1-18-6-9-20(33-15-18)17-38-22-12-13-25-26(14-22)35(16-19-7-10-21(11-8-19)39-29(30,31)32)27(34-25)23-4-2-3-5-24(23)28(36)37/h6-15,23-24H,2-5,16-17H2,1H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyRGPXUDCWUQOZDE-BJKOFHAPSA-N
MW539.55 g/mol
LogP6.62
Rot. Bonds8

About cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268894) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268894
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Namecis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1
InChIInChI=1S/C29H28F3N3O4/c1-18-6-9-20(33-15-18)17-38-22-12-13-25-26(14-22)35(16-19-7-10-21(11-8-19)39-29(30,31)32)27(34-25)23-4-2-3-5-24(23)28(36)37/h6-15,23-24H,2-5,16-17H2,1H3,(H,36,37)/t23-,24+/m0/s1
InChIKeyRGPXUDCWUQOZDE-BJKOFHAPSA-N
XLogP6.62
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268894) is cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RGPXUDCWUQOZDE-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-18-6-9-20(33-15-18)17-38-22-12-13-25-26(14-22)35(16-19-7-10-21(11-8-19)39-29(30,31)32)27(34-25)23-4-2-3-5-24(23)28(36)37/h6-15,23-24H,2-5,16-17H2,1H3,(H,36,37)/t23-,24+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 539.55 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).